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Please use this identifier to cite or link to this item: https://doi.org/10.1063/1.1524181
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dc.titleA seven-dimensional quantum study of the H+CH4 reaction
dc.contributor.authorYang, M.
dc.contributor.authorZhang, D.H.
dc.contributor.authorLee, S.-Y.
dc.date.accessioned2014-10-16T08:19:11Z
dc.date.available2014-10-16T08:19:11Z
dc.date.issued2002-12-01
dc.identifier.citationYang, M., Zhang, D.H., Lee, S.-Y. (2002-12-01). A seven-dimensional quantum study of the H+CH4 reaction. Journal of Chemical Physics 117 (21) : 9539-9542. ScholarBank@NUS Repository. https://doi.org/10.1063/1.1524181
dc.identifier.issn00219606
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/93000
dc.description.abstractA reaction between H and CH4 was studied by the initial state-selected time-dependent wave packet method. The CH bond lengths in the nonreacting CH3 group were fixed. This was done to reduce the number of degrees of freedom to seven. The rate constant for the ground rovibrational initial state was compared with the experimental and theoritical results. The fundamental vibrational excitations of CH4 were studied for the effects on the reaction. It was found that while studying the reaction, it was important to deal with the umbrella motion of the CH3 group.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1063/1.1524181
dc.sourceScopus
dc.typeArticle
dc.contributor.departmentCHEMISTRY
dc.contributor.departmentCOMPUTATIONAL SCIENCE
dc.description.doi10.1063/1.1524181
dc.description.sourcetitleJournal of Chemical Physics
dc.description.volume117
dc.description.issue21
dc.description.page9539-9542
dc.description.codenJCPSA
dc.identifier.isiut000179205700003
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